Information card for entry 4113338

Structure parameters

• Formula: C73.5 H64 N2 O6.5 P2 Pd
• Calculated formula: C73.5 H64 N2 O6.5 P2 Pd
• SMILES: [Pd]12([P](c3ccc4ccccc4c3c3c4ccccc4ccc3[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)N1C(=O)C3(OCCO3)c3c1c(ccc3)[C@@]1(C(=O)N(c3ccccc13)Cc1ccccc1)[C@H]2C.CO.OC.OC
• Title of publication: Enantioselective Synthesis of Six-Membered Palladacycles Having Metal-Bound Stereogenic Carbons: Isolation and Reactivity of Palladacycles Containing Readily Accessible β-Hydrogens
• Authors of publication: Brenda J. Burke; Larry E. Overman
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 16820 - 16833
• a: 11.6198 ± 0.0004 Å
• b: 32.9442 ± 0.0012 Å
• c: 15.9498 ± 0.0006 Å
• α: 90°
• β: 90.559 ± 0.001°
• γ: 90°
• Cell volume: 6105.4 ± 0.4 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No